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File "/home/.local/lib/python3.10/site-packages/mpi4pyscf/mp/mp2.py", line 76, in pack
'mo_energy' : self.mo_energy,
AttributeError: 'MP2' object has no attribute 'mo_energy'. Did you mean: 'energy'?
Traceback (most recent call last):
File "/home/.local/lib/python3.10/site-packages/mpi4pyscf/init.py", line 31, in
How to fix this error?
The text was updated successfully, but these errors were encountered:
sunqm
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Dec 16, 2023
from mpi4pyscf import scf as mpiscf
from mpi4pyscf import mp as mpimp
myhf=mpiscf.RHF(mol)
myhf.max_cycle=args.cycles
myhf.chkfile = filename+'.chk'
myhf.init_guess = 'chk'
myhf.kernel()
mymp=mpimp.RMP2(myhf)
emp2, t2_mp= mymp.kernel()
scf run with no error. Bur RMP2 give this error:
File "/home/.local/lib/python3.10/site-packages/mpi4pyscf/mp/mp2.py", line 76, in pack
'mo_energy' : self.mo_energy,
AttributeError: 'MP2' object has no attribute 'mo_energy'. Did you mean: 'energy'?
Traceback (most recent call last):
File "/home/.local/lib/python3.10/site-packages/mpi4pyscf/init.py", line 31, in
How to fix this error?
The text was updated successfully, but these errors were encountered: